N-[3-(pyridin-4-ylamino)phenyl]-3-[[6-(3,3,3-trifluoroprop-1-ynyl)quinolin-4-yl]amino]benzamide

C30H20F3N5O — CID 157042964

About N-[3-(pyridin-4-ylamino)phenyl]-3-[[6-(3,3,3-trifluoroprop-1-ynyl)quinolin-4-yl]amino]benzamide

N-[3-(pyridin-4-ylamino)phenyl]-3-[[6-(3,3,3-trifluoroprop-1-ynyl)quinolin-4-yl]amino]benzamide (PubChem CID 157042964) has the molecular formula C30H20F3N5O and a molecular weight of 523.52 g/mol. Its IUPAC name is N-[3-(pyridin-4-ylamino)phenyl]-3-[[6-(3,3,3-trifluoroprop-1-ynyl)quinolin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[3-(pyridin-4-ylamino)phenyl]-3-[[6-(3,3,3-trifluoroprop-1-ynyl)quinolin-4-yl]amino]benzamide
• PubChem CID: 157042964
• Molecular Formula: C30H20F3N5O
• Molecular Weight: 523.52 g/mol
• Exact Mass: 523.16
• IUPAC Name: N-[3-(pyridin-4-ylamino)phenyl]-3-[[6-(3,3,3-trifluoroprop-1-ynyl)quinolin-4-yl]amino]benzamide
• SMILES: O=C(Nc1cccc(Nc2ccncc2)c1)c1cccc(Nc2ccnc3ccc(C#CC(F)(F)F)cc23)c1
• InChI: InChI=1S/C30H20F3N5O/c31-30(32,33)13-9-20-7-8-27-26(17-20)28(12-16-35-27)37-23-4-1-3-21(18-23)29(39)38-25-6-2-5-24(19-25)36-22-10-14-34-15-11-22/h1-8,10-12,14-19H,(H,34,36)(H,35,37)(H,38,39)
• InChIKey: JNYZFXBGWLXSHT-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 78.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.52
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(pyridin-4-ylamino)phenyl]-3-[[6-(3,3,3-trifluoroprop-1-ynyl)quinolin-4-yl]amino]benzamide?

The IUPAC name of N-[3-(pyridin-4-ylamino)phenyl]-3-[[6-(3,3,3-trifluoroprop-1-ynyl)quinolin-4-yl]amino]benzamide (CID 157042964) is N-[3-(pyridin-4-ylamino)phenyl]-3-[[6-(3,3,3-trifluoroprop-1-ynyl)quinolin-4-yl]amino]benzamide.

What is the SMILES notation for N-[3-(pyridin-4-ylamino)phenyl]-3-[[6-(3,3,3-trifluoroprop-1-ynyl)quinolin-4-yl]amino]benzamide?

The canonical SMILES for N-[3-(pyridin-4-ylamino)phenyl]-3-[[6-(3,3,3-trifluoroprop-1-ynyl)quinolin-4-yl]amino]benzamide is O=C(Nc1cccc(Nc2ccncc2)c1)c1cccc(Nc2ccnc3ccc(C#CC(F)(F)F)cc23)c1.

What is the InChIKey of N-[3-(pyridin-4-ylamino)phenyl]-3-[[6-(3,3,3-trifluoroprop-1-ynyl)quinolin-4-yl]amino]benzamide?

The InChIKey is JNYZFXBGWLXSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F3N5O/c31-30(32,33)13-9-20-7-8-27-26(17-20)28(12-16-35-27)37-23-4-1-3-21(18-23)29(39)38-25-6-2-5-24(19-25)36-22-10-14-34-15-11-22/h1-8,10-12,14-19H,(H,34,36)(H,35,37)(H,38,39).

What are the key properties of N-[3-(pyridin-4-ylamino)phenyl]-3-[[6-(3,3,3-trifluoroprop-1-ynyl)quinolin-4-yl]amino]benzamide?

N-[3-(pyridin-4-ylamino)phenyl]-3-[[6-(3,3,3-trifluoroprop-1-ynyl)quinolin-4-yl]amino]benzamide has a molecular weight of 523.52 g/mol, XLogP of 7.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(pyridin-4-ylamino)phenyl]-3-[[6-(3,3,3-trifluoroprop-1-ynyl)quinolin-4-yl]amino]benzamide is sourced from PubChem (CID 157042964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).